2-(3-aminopiperidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 284321
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C11H15N3O2/c12-9-2-1-5-14(7-9)10-6-8(11(15)16)3-4-13-10/h3-4,6,9H,1-2,5,7,12H2,(H,15,16)
• InChIKey: IVORZIPMSJUTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopiperidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-aminopiperidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(3-aminopiperidin-1-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD14660127
• PubChem SID: 180669852
• PubChem CID: 54595950

CALCULATED PROPERTIES

• Acid pKa: 0.8714392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8421388
• LogD (pH = 7.4): -1.4869317
• Log P: -1.4854828
• Molar Refractivity: 61.0604 cm^3
• Polarizability: 22.921083 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): -1.338

Product Information

• Purity: 95%